# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1000 (Mon Mar  7 01:11:00 2012)
#   - file written: Tue Mar 27 11:05:47 2012
#
#   Inital geometry file: a 8 line input string
#   Ligand name: arsane
#   Quantum optimisation: True
#   Basis set: 6-31G(d,p)
#   Method: b3lyp
#   Random seed: 3628800
#   SMILES string: [As]
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
ARS        ARS 'arsane                   ' ligand 4 1 .
2012-03-27 2012-03-27
;
CIF prepared directly in eLBOW
;
#
data_comp_ARS
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ARS        AS      AS  AS    .          0.0017    0.0629    0.2555
ARS        HS1     H   H     .         -0.3179    1.3397   -0.5192
ARS        HS2     H   H     .         -1.0165   -0.7393   -0.5485
ARS        HS3     H   H     .          1.1287   -0.3047   -0.7091
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
ARS  HS1     AS     single        1.527 0.020
ARS  HS2     AS     single        1.525 0.020
ARS  HS3     AS     single        1.528 0.020
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
ARS  HS3     AS      HS2           91.90 3.000
ARS  HS3     AS      HS1           92.02 3.000
ARS  HS2     AS      HS1           91.87 3.000
